N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 866302
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: n1[nH]c(cc1C)CC(NC1Cc2c(C1)cccc2)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3/c1-11(7-16-8-12(2)18-19-16)17-15-9-13-5-3-4-6-14(13)10-15/h3-6,8,11,15,17H,7,9-10H2,1-2H3,(H,18,19)
• InChIKey: IDNWVZYKWCJNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2,3-dihydro-1H-inden-2-amine
• Synonyms: 2,3-dihydro-1H-inden-2-yl[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7502486
• LogD (pH = 7.4): -0.137072
• Log P: 2.4764745
• Molar Refractivity: 79.094 cm^3
• Polarizability: 30.12309 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.86
• LOG S: -1.64
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4